With the development of computer technology, many machine learning algorithms have been applied to the field of biology, forming the discipline of bioinformatics. Protein function prediction is a classic research topic in this subject area. Though many scholars have made achievements in identifying protein by different algorithms, they often extract a large number of feature types and use very complex classification methods to obtain little improvement in the classification effect, and this process is very time-consuming. In this research, we attempt to utilize as few features as possible to classify vesicular transportation proteins and to simultaneously obtain a comparative satisfactory classification result. We adopt CTDC which is a submethod of the method of composition, transition, and distribution (CTD) to extract only 39 features from each sequence, and LibSVM is used as the classification method. We use the SMOTE method to deal with the problem of dataset imbalance. There are 11619 protein sequences in our dataset. We selected 4428 sequences to train our classification model and selected other 1832 sequences from our dataset to test the classification effect and finally achieved an accuracy of 71.77%. After dimension reduction by MRMD, the accuracy is 72.16%.

Enzymes, as a group of crucial biocatalysts produced by living cells, enable the chemical reactions in organisms to be more efficient. According to the properties of the reactions catalyzed by enzymes, the Enzyme Commission (EC) number system divided enzymes into 6 primary main classes in 1961: oxidoreductases (EC1), transferases (EC2), hydrolases (EC3), lyases (EC4), isomerases (EC5), and ligases (EC6). These six categories did not change for many years until a new class, the translocases (EC7), was added in August 2018. Different enzymes have different properties of catalytic reaction, and the prediction of enzyme classes is a very important research topic, allowing us to further study the structure and function of enzyme molecules when we know the category of enzyme. Because the number of enzymes whose function remains unknown is enormous, it is time-consuming to use biological experiments to determine enzyme characteristics. Thus, devising various computational models to predict enzyme classes has become a feasible scheme. In hope of giving researchers more inspiration and ideas for predicting the EC number of enzymes by machine learning, we summarize a variety of research methods used in the prediction of enzyme families in this research.

Amyloid is generally an aggregate of insoluble fibrin; its abnormal deposition is the pathogenic mechanism of various diseases, such as Alzheimer’s disease and type II diabetes. Therefore, accurately identifying amyloid is necessary to understand its role in pathology. We proposed a machine learning-based prediction model called PredAmyl-MLP, which consists of the following three steps: feature extraction, feature selection, and classification. In the step of feature extraction, seven feature extraction algorithms and different combinations of them are investigated, and the combination of SVMProt-188D and tripeptide composition (TPC) is selected according to the experimental results. In the step of feature selection, maximum relevant maximum distance (MRMD) and binomial distribution (BD) are, respectively, used to remove the redundant or noise features, and the appropriate features are selected according to the experimental results. In the step of classification, we employed multilayer perceptron (MLP) to train the prediction model. The 10-fold cross-validation results show that the overall accuracy of PredAmyl-MLP reached 91.59%, and the performance was better than the existing methods.

Recently, several anti-inflammatory peptides (AIPs) have been found in the process of the inflammatory response, and these peptides have been used to treat some inflammatory and autoimmune diseases. Therefore, identifying AIPs accurately from a given amino acid sequences is critical for the discovery of novel and efficient anti-inflammatory peptide-based therapeutics and the acceleration of their application in therapy. In this paper, a random forest-based model called iAIPs for identifying AIPs is proposed. First, the original samples were encoded with three feature extraction methods, including g-gap dipeptide composition (GDC), dipeptide deviation from the expected mean (DDE), and amino acid composition (AAC). Second, the optimal feature subset is generated by a two-step feature selection method, in which the feature is ranked by the analysis of variance (ANOVA) method, and the optimal feature subset is generated by the incremental feature selection strategy. Finally, the optimal feature subset is inputted into the random forest classifier, and the identification model is constructed. Experiment results showed that iAIPs achieved an AUC value of 0.822 on an independent test dataset, which indicated that our proposed model has better performance than the existing methods. Furthermore, the extraction of features for peptide sequences provides the basis for evolutionary analysis. The study of peptide identification is helpful to understand the diversity of species and analyze the evolutionary history of species.

Non-coding RNA (ncRNA) plays important roles in many critical regulation processes. Many ncRNAs perform their regulatory functions by the form of RNA-protein complexes. Therefore, identifying the interaction between ncRNA and protein is fundamental to understand functions of ncRNA. Under pressures from expensive cost of experimental techniques, developing an accuracy computational predictive model has become an indispensable way to identify ncRNA-protein interaction. A powerful predicting model of ncRNA-protein interaction needs a good feature set of characterizing the interaction. In this paper, a novel method is put forward to generate complex features for characterizing ncRNA-protein interaction (named CFRP). To obtain a comprehensive description of ncRNA-protein interaction, complex features are generated by non-linear transformations from the traditional k-mer features of ncRNA and protein sequences. To further reduce the dimensions of complex features, a group of discriminative features are selected by random forest. To validate the performances of the proposed method, a series of experiments are carried on several widely-used public datasets. Compared with the traditional k-mer features, the CFRP complex features can boost the performances of ncRNA-protein interaction prediction model. Meanwhile, the CFRP-based prediction model is compared with several state-of-the-art methods, and the results show that the proposed method achieves better performances than the others in term of the evaluation metrics. In conclusion, the complex features generated by CFRP are beneficial for building a powerful predicting model of ncRNA-protein interaction.

Drug repositioning is a promising and efficient way to discover new indications for existing drugs, which holds the great potential for precision medicine in the post-genomic era. Many network-based approaches have been proposed for drug repositioning based on similarity networks, which integrate multiple sources of drugs and diseases. However, these methods may simply view nodes as the same-typed and neglect the semantic meanings of different meta-paths in the heterogeneous network. Therefore, it is urgent to develop a rational method to infer new indications for approved drugs. In this study, we proposed a novel methodology named HeteSim_DrugDisease (HSDD) for the prediction of drug repositioning. Firstly, we build the drug-drug similarity network and disease-disease similarity network by integrating the information of drugs and diseases. Secondly, a drug-disease heterogeneous network is constructed, which combines the drug similarity network, disease similarity network as well as the known drug-disease association network. Finally, HSDD predicts novel drug-disease associations based on the HeteSim scores of different meta-paths. The experimental results show that HSDD performs significantly better than the existing state-of-the-art approaches. HSDD achieves an AUC score of 0.8994 in the leave-one-out cross validation experiment. Moreover, case studies for selected drugs further illustrate the practical usefulness of HSDD. HSDD can be an effective and feasible way to infer the associations between drugs and diseases using on meta-path-based semantic network analysis.